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107-88-0 molecular structure
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(3S)-butane-1,3-diol

ChemBase ID: 1957
Molecular Formular: C4H10O2
Molecular Mass: 90.121
Monoisotopic Mass: 90.06807956
SMILES and InChIs

SMILES:
C[C@H](O)CCO
Canonical SMILES:
OCC[C@@H](O)C
InChI:
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1
InChIKey:
PUPZLCDOIYMWBV-BYPYZUCNSA-N

Cite this record

CBID:1957 http://www.chembase.cn/molecule-1957.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-butane-1,3-diol
IUPAC Traditional name
(S)-butane-1,3-diol
Synonyms
(S)-(+)-1,3-Butanediol
1,3-Butanediol
(S)-(+)-1,3-丁二醇
CAS Number
107-88-0
24621-61-2
EC Number
246-363-0
MDL Number
MFCD00064278
Beilstein Number
1718943
PubChem SID
24851379
46505398
24854258
160965412
PubChem CID
446973

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 15.413883  H Acceptors
H Donor LogD (pH = 5.5) -0.7321443 
LogD (pH = 7.4) -0.7321443  Log P -0.7321443 
Molar Refractivity 23.8378 cm3 Polarizability 9.358869 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -0.59  LOG S 0.92 
Solubility (Water) 7.42e+02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
1000 mg/mL at 25 oC [RIDDICK,JA et al. (1986)] expand Show data source
Boiling Point
109 °C/14 mmHg(lit.) expand Show data source
Flash Point
121 °C expand Show data source
249.8 °F expand Show data source
Auto Ignition Point
741 °F expand Show data source
Density
1.005 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.440 expand Show data source
n20/D 1.440(lit.) expand Show data source
Vapor Pressure
0.06 mmHg ( 20 °C) expand Show data source
Vapor Density
3.1 (vs air) expand Show data source
Optical Rotation
[α]20/D +30±2°, c = 1% in ethanol expand Show data source
[α]20/D +30°, c = 1 in ethanol expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥95% (sum of enantiomers, GC) expand Show data source
98% expand Show data source
Grade
technical expand Show data source
Optical Purity
ee: 96% (GLC) expand Show data source
Linear Formula
CH3CH(OH)CH2CH2OH expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Sigma Aldrich Sigma Aldrich
DrugBank - DB02202 external link
Drug information: experimental
Sigma Aldrich - 237620 external link
Application
Chiral starting material.
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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